Spectroscopic (FT-IR, FT-Raman, UV-Visible), Quantum Mechanical Based Computational Studies and Molecular Docking Analysis of 2-Amino-3,5-dichloropyridine

Spectral investigations (FT-IR, FT-Raman) of the heading compound 2-Amino-3,5-dichloropyr- idine are documented and DFT quantum mechanical estimations exercising Gaussian software package has been expended to generate theoretical report. B3LYP scheme with 6-311++G(d,p) source set commissioned exhibit molecular structure, wavenumbers vibration electronic properties compound. The experimental vibrational frequencies in comparison data obtained from above said method assignments vibrations have estimated using Potential Energy Distribution. UV-Visible spectrum was scrutinised TD-DFT system a variety solutions. HOMO-LUMO energies, Fukui functions, softness were also accounted. NBO analysis explored reveal steadiness molecule. Molecular electrostatic potential inspection, Electron localisation function Local orbital locator raised study. Additionally, predict biological activity compound, drug-likeness, molinspiration, ADMET, environmental toxicity docking reports accomplished.